Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1A5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H10N2O3/c11-9(13)7-1-3-8(4-2-7)12-5-6-15-10(12)14/h1-4H,5-6H2,(H2,11,13)
2 InChIKey InChI 1.03 JCCXXVVOGZSZPQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c2ccc(N1C(=O)OCC1)cc2)N
4 SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)N2CCOC2=O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N)N2CCOC2=O
6 Canonical SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)N2CCOC2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N)N2CCOC2=O